3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione

C15H13N3O2S2 — CID 135487329

IUPAC3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCSc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S
InChIInChI=1S/C15H13N3O2S2/c1-22-13-5-3-2-4-11(13)18-14(16-17-15(18)21)10-7-6-9(19)8-12(10)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyZJPSYGINJSQQNS-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.73
Rot. Bonds3

About 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135487329) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135487329
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCSc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S
InChIInChI=1S/C15H13N3O2S2/c1-22-13-5-3-2-4-11(13)18-14(16-17-15(18)21)10-7-6-9(19)8-12(10)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyZJPSYGINJSQQNS-UHFFFAOYSA-N
XLogP3.73
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione (CID 135487329) is 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione is CSc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZJPSYGINJSQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-22-13-5-3-2-4-11(13)18-14(16-17-15(18)21)10-7-6-9(19)8-12(10)20/h2-8,19-20H,1H3,(H,17,21).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 331.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(2-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135487329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).